Metabolite 6-OH-ondansetron

Name

6-OH-ondansetron

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

3C5DG1282Q

CAS number

Not Available

Weight

Average: 309.369
Monoisotopic: 309.147726864

Chemical Formula

C₁₈H₁₉N₃O₂

InChI Key

LMMFEGYKXLPLFC-UHFFFAOYSA-N

InChI

InChI=1S/C18H19N3O2/c1-11-19-7-8-21(11)10-12-3-5-16-17(18(12)23)14-9-13(22)4-6-15(14)20(16)2/h4,6-9,12,22H,3,5,10H2,1-2H3

IUPAC Name

6-hydroxy-9-methyl-3-[(2-methyl-1H-imidazol-1-yl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-4-one

SMILES

[H]C1=C([H])N(C(=N1)C([H])([H])[H])C([H])([H])C1([H])C(=O)C2=C(N(C3=C([H])C([H])=C(O)C([H])=C23)C([H])([H])[H])C([H])([H])C1([H])[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0090000000-c93d11b0172012a9f411
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-a111a0a65f6b5281f15f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0092000000-29ec4739b40a130f601c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0092000000-182fb73419e47eba3eba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01t9-0090000000-8970d007c333c083b410
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08i0-1090000000-0b4d2bdf4c4892c5f028

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	186.8173285	predicted	DarkChem Lite v0.1.0
[M-H]-	179.75375	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.2737285	predicted	DarkChem Lite v0.1.0
[M+H]+	181.66684	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.7260285	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.9832	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties